1-[(2E)-6-cyclopropyl-2-[(E)-2-(2-fluoro-4-methylphenyl)but-2-enylidene]-1-methylpyrimidin-4-yl]ethanone

C21H23FN2O — CID 166805382

IUPAC1-[(2E)-6-cyclopropyl-2-[(E)-2-(2-fluoro-4-methylphenyl)but-2-enylidene]-1-methylpyrimidin-4-yl]ethanone
SMILESC/C=C(\C=C1\N=C(C(C)=O)C=C(C2CC2)N1C)c1ccc(C)cc1F
InChIInChI=1S/C21H23FN2O/c1-5-15(17-9-6-13(2)10-18(17)22)11-21-23-19(14(3)25)12-20(24(21)4)16-7-8-16/h5-6,9-12,16H,7-8H2,1-4H3/b15-5+,21-11-
InChIKeyGCPYYKWYAJPPJO-HPPVERFWSA-N
MW338.43 g/mol
LogP4.65
Rot. Bonds4

About 1-[(2E)-6-cyclopropyl-2-[(E)-2-(2-fluoro-4-methylphenyl)but-2-enylidene]-1-methylpyrimidin-4-yl]ethanone

1-[(2E)-6-cyclopropyl-2-[(E)-2-(2-fluoro-4-methylphenyl)but-2-enylidene]-1-methylpyrimidin-4-yl]ethanone (PubChem CID 166805382) has the molecular formula C21H23FN2O and a molecular weight of 338.43 g/mol. Its IUPAC name is 1-[(2E)-6-cyclopropyl-2-[(E)-2-(2-fluoro-4-methylphenyl)but-2-enylidene]-1-methylpyrimidin-4-yl]ethanone.

Molecular Properties

Compound Name1-[(2E)-6-cyclopropyl-2-[(E)-2-(2-fluoro-4-methylphenyl)but-2-enylidene]-1-methylpyrimidin-4-yl]ethanone
PubChem CID166805382
Molecular FormulaC21H23FN2O
Molecular Weight338.43 g/mol
Exact Mass338.18
IUPAC Name1-[(2E)-6-cyclopropyl-2-[(E)-2-(2-fluoro-4-methylphenyl)but-2-enylidene]-1-methylpyrimidin-4-yl]ethanone
SMILESC/C=C(\C=C1\N=C(C(C)=O)C=C(C2CC2)N1C)c1ccc(C)cc1F
InChIInChI=1S/C21H23FN2O/c1-5-15(17-9-6-13(2)10-18(17)22)11-21-23-19(14(3)25)12-20(24(21)4)16-7-8-16/h5-6,9-12,16H,7-8H2,1-4H3/b15-5+,21-11-
InChIKeyGCPYYKWYAJPPJO-HPPVERFWSA-N
XLogP4.65
TPSA32.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.43
LogP ≤ 54.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

[(2E)-2-[2-(4-cyclopropyl-2-fluorophenyl)-3-methylbut-2-enylidene]-6-ethyl-1-methylpyrimidin-4-yl]-[(2R)-2-methylazepan-1-yl]methanone
CID 145178564
methyl 6-cyclopropyl-1-[(Z)-1-fluoro-2-(2-fluoro-4-methylphenyl)prop-1-enyl]-2-methylidenepyrimidine-4-carboxylate
CID 153354415
(2E)-6-butyl-2-[2-(2-fluoro-3-methylphenyl)prop-2-enylidene]-1-methylpyrimidine-4-carbaldehyde
CID 166805124
(2E)-6-cyclopropyl-2-[2-(2-fluoro-3-methylphenyl)-3-methylbut-2-enylidene]-1-methylpyrimidine-4-carboxylic acid
CID 166805173
(2E)-2-[(E)-2-(4-cyclopropyl-2-fluorophenyl)but-2-enylidene]-N,6-diethyl-1-methyl-N-pentan-2-ylpyrimidine-4-carboxamide
CID 166805346
1-[(2E)-6-ethyl-2-[2-(2-fluorophenyl)prop-2-enylidene]-1-methylpyrimidin-4-yl]heptan-1-one
CID 166805414
1-[(7Z)-2-butan-2-yl-7-[4-(trifluoromethyl)phenyl]-5,6-dihydro-4H-azonin-9-yl]ethanone
CID 173805959
1-[(2E)-6-cyclopropyl-2-[(E)-2-(2-fluoro-4-methylphenyl)-3-methylpent-2-enylidene]-1-methylpyrimidin-4-yl]ethanone
CID 173977107
1-[(2E)-2-[2-(2-fluoro-3-methylphenyl)prop-2-enylidene]-1-methyl-6-(2-methylpropyl)pyrimidin-4-yl]ethanone
CID 145178570
(2E)-6-cyclopropyl-2-[2-(2-fluoro-3-methylphenyl)prop-2-enylidene]-1-methylpyrimidine-4-carboxylic acid
CID 145178780
ethane;1-[(2E)-2-[2-(2-fluoro-3-methylphenyl)prop-2-enylidene]-1-methyl-6-(2-methylpropyl)pyrimidin-4-yl]ethanone
CID 145178569
(2E)-6-cyclopropyl-2-[2-(2-fluoro-3-methylphenyl)prop-2-enylidene]-1-methylpyrimidine-4-carboxylic acid;ethane
CID 145178779

Frequently Asked Questions

What is the IUPAC name of 1-[(2E)-6-cyclopropyl-2-[(E)-2-(2-fluoro-4-methylphenyl)but-2-enylidene]-1-methylpyrimidin-4-yl]ethanone?
The IUPAC name of 1-[(2E)-6-cyclopropyl-2-[(E)-2-(2-fluoro-4-methylphenyl)but-2-enylidene]-1-methylpyrimidin-4-yl]ethanone (CID 166805382) is 1-[(2E)-6-cyclopropyl-2-[(E)-2-(2-fluoro-4-methylphenyl)but-2-enylidene]-1-methylpyrimidin-4-yl]ethanone.
What is the SMILES notation for 1-[(2E)-6-cyclopropyl-2-[(E)-2-(2-fluoro-4-methylphenyl)but-2-enylidene]-1-methylpyrimidin-4-yl]ethanone?
The canonical SMILES for 1-[(2E)-6-cyclopropyl-2-[(E)-2-(2-fluoro-4-methylphenyl)but-2-enylidene]-1-methylpyrimidin-4-yl]ethanone is C/C=C(\C=C1\N=C(C(C)=O)C=C(C2CC2)N1C)c1ccc(C)cc1F.
What is the InChIKey of 1-[(2E)-6-cyclopropyl-2-[(E)-2-(2-fluoro-4-methylphenyl)but-2-enylidene]-1-methylpyrimidin-4-yl]ethanone?
The InChIKey is GCPYYKWYAJPPJO-HPPVERFWSA-N. The full InChI is InChI=1S/C21H23FN2O/c1-5-15(17-9-6-13(2)10-18(17)22)11-21-23-19(14(3)25)12-20(24(21)4)16-7-8-16/h5-6,9-12,16H,7-8H2,1-4H3/b15-5+,21-11-.
What are the key properties of 1-[(2E)-6-cyclopropyl-2-[(E)-2-(2-fluoro-4-methylphenyl)but-2-enylidene]-1-methylpyrimidin-4-yl]ethanone?
1-[(2E)-6-cyclopropyl-2-[(E)-2-(2-fluoro-4-methylphenyl)but-2-enylidene]-1-methylpyrimidin-4-yl]ethanone has a molecular weight of 338.43 g/mol, XLogP of 4.65, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2E)-6-cyclopropyl-2-[(E)-2-(2-fluoro-4-methylphenyl)but-2-enylidene]-1-methylpyrimidin-4-yl]ethanone is sourced from PubChem (CID 166805382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).